N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide

C17H12F3N3O3 — CID 141165278

IUPACN-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc[n+]([O-])cc2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C17H12F3N3O3/c1-26-13-4-3-12(21-16(24)10-6-8-23(25)9-7-10)11-2-5-14(17(18,19)20)22-15(11)13/h2-9H,1H3,(H,21,24)
InChIKeyWQFJIDQGDVSYIG-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.15
Rot. Bonds3

About N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide

N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 141165278) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID141165278
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC NameN-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc[n+]([O-])cc2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C17H12F3N3O3/c1-26-13-4-3-12(21-16(24)10-6-8-23(25)9-7-10)11-2-5-14(17(18,19)20)22-15(11)13/h2-9H,1H3,(H,21,24)
InChIKeyWQFJIDQGDVSYIG-UHFFFAOYSA-N
XLogP3.15
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-N-(3-methyl-4-pyridinyl)-2-(trifluoromethyl)quinoline-5-carboxamide
CID 90858088
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
ethane;5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627563
2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid
CID 143627567
N-(4-fluoro-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86926666
methyl (5S)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 162551203
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4795128
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
4-tert-butyl-N-(4-methoxynaphthalen-1-yl)benzamide
CID 2332529
methyl 4-[[8-(difluoromethoxy)-2-(trifluoromethyl)quinoline-5-carbonyl]amino]-3,5-difluorobenzoate
CID 151624521
N-(8-methoxyquinolin-5-yl)-3-methylbenzamide
CID 26823022

Frequently Asked Questions

What is the IUPAC name of N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 141165278) is N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide is COc1ccc(NC(=O)c2cc[n+]([O-])cc2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is WQFJIDQGDVSYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-26-13-4-3-12(21-16(24)10-6-8-23(25)9-7-10)11-2-5-14(17(18,19)20)22-15(11)13/h2-9H,1H3,(H,21,24).
What are the key properties of N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 363.30 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 141165278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).